2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid

C16H19NO3S — CID 82886527

IUPAC2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
SMILESCC(C)Oc1ccc(NCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)20-13-5-3-12(4-6-13)17-10-15-8-7-14(21-15)9-16(18)19/h3-8,11,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyUAJGTRNHLWPSAT-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.77
Rot. Bonds7

About 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82886527) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID82886527
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
SMILESCC(C)Oc1ccc(NCc2ccc(CC(=O)O)s2)cc1
InChIInChI=1S/C16H19NO3S/c1-11(2)20-13-5-3-12(4-6-13)17-10-15-8-7-14(21-15)9-16(18)19/h3-8,11,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyUAJGTRNHLWPSAT-UHFFFAOYSA-N
XLogP3.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
CID 82894491
2-[5-[(ethoxyamino)methyl]thiophen-2-yl]acetic acid
CID 82885844
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82886723
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894251
2-[5-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82887384
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid (CID 82886527) is 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid is CC(C)Oc1ccc(NCc2ccc(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is UAJGTRNHLWPSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(2)20-13-5-3-12(4-6-13)17-10-15-8-7-14(21-15)9-16(18)19/h3-8,11,17H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).